ChemSpider 2D Image | 4-[3-(Butylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenyl propionate | C27H29ClN4O5S

4-[3-(Butylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenyl propionate

  • Molecular FormulaC27H29ClN4O5S
  • Average mass557.061 Da
  • Monoisotopic mass556.154724 Da
  • ChemSpider ID22200717

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Propanone, 1-[3-(butylthio)-6-[3-chloro-5-methoxy-4-(1-oxopropoxy)phenyl]-1,2,4-triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]- [ACD/Index Name]
4-[3-(Butylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlor-6-methoxyphenylpropionat [German] [ACD/IUPAC Name]
4-[3-(Butylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenyl propionate [ACD/IUPAC Name]
Propionate de 4-[3-(butylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazépin-6-yl]-2-chloro-6-méthoxyphényle [French] [ACD/IUPAC Name]
4-[3-(butylsulfanyl)-7-propanoyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenyl propanoate
Propionic acid 4-(3-butylsulfanyl-7-propionyl-6,7-dihydro-5-oxa-1,2,4,7-tetraaza-dibenzo[a,c]cyclohepten-6-yl)-2-chloro-6-methoxy-phenyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 759.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 413.2±35.7 °C
Index of Refraction: 1.635
Molar Refractivity: 145.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12169.73
ACD/KOC (pH 5.5): 29229.85
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12170.32
ACD/KOC (pH 7.4): 29231.26
Polar Surface Area: 129 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 405.4±5.0 cm3

Click to predict properties on the Chemicalize site


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